N-(1-benzylpyrrolidin-3-yl)-3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 691649
• Molecular Formular: C25H37N5O
• Molecular Mass: 423.59418
• Monoisotopic Mass: 423.29981083
• SMILES: c1(n(ccn1)CC)CN1CCC(CCC(=O)NC2CN(Cc3ccccc3)CC2)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)CCC(=O)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C25H37N5O/c1-2-30-17-13-26-24(30)20-28-14-10-21(11-15-28)8-9-25(31)27-23-12-16-29(19-23)18-22-6-4-3-5-7-22/h3-7,13,17,21,23H,2,8-12,14-16,18-20H2,1H3,(H,27,31)
• InChIKey: ZNGIECZDDRXLOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-3-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-4-yl}propanamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.734225
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4609072
• LogD (pH = 7.4): 0.90062374
• Log P: 2.2641568
• Molar Refractivity: 126.003 cm^3
• Polarizability: 48.930737 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.66
• LOG S: -3.58
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 8